Comparison of numerical methods for solving the second-order differential equations of molecular scattering theory

摘要: Abstract The numerical solution of coupled, second-order differential equations is a fundamental problem in theoretical physics and chemistry. There are presently over 20 commonly used methods. Unbiased comparisons the methods difficult to make few have been attempted. Here we report comparison 11 different applied 3 test problems. problems constructed approximte chemical systems current research interest be representative state art inelastic molecular collisions. All calculations were done on same computer attempt was made do all level accuracy. results initial tests indicated that an improved method might obtained by using integration regions. Such hybrid program developed found at least 1.5 2.0 times faster than any individual method.